N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide

C28H31N5O5 — CID 172895826

About N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide

N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 172895826) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 172895826
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2ccc(-c3ccc(NC(=O)N4CCN(C)CC4)cc3)c3c2OCO3)c(=O)[nH]1
• InChI: InChI=1S/C28H31N5O5/c1-17-14-18(2)30-27(35)23(17)15-29-26(34)22-9-8-21(24-25(22)38-16-37-24)19-4-6-20(7-5-19)31-28(36)33-12-10-32(3)11-13-33/h4-9,14H,10-13,15-16H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)
• InChIKey: AYTQOAFWFRBBDB-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide (CID 172895826) is N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide is Cc1cc(C)c(CNC(=O)c2ccc(-c3ccc(NC(=O)N4CCN(C)CC4)cc3)c3c2OCO3)c(=O)[nH]1.

What is the InChIKey of N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide?

The InChIKey is AYTQOAFWFRBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-17-14-18(2)30-27(35)23(17)15-29-26(34)22-9-8-21(24-25(22)38-16-37-24)19-4-6-20(7-5-19)31-28(36)33-12-10-32(3)11-13-33/h4-9,14H,10-13,15-16H2,1-3H3,(H,29,34)(H,30,35)(H,31,36).

What are the key properties of N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide?

N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 172895826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).